3-[1-(2,4-difluorophenyl)-4-fluoro-2,2-dihydroxy-2λ4,1,3-benzothiadiazol-3-yl]-N-methylpropan-1-amine;hydrochloride

C16H19ClF3N3O2S — CID 69251215

IUPAC3-[1-(2,4-difluorophenyl)-4-fluoro-2,2-dihydroxy-2λ4,1,3-benzothiadiazol-3-yl]-N-methylpropan-1-amine;hydrochloride
SMILESCNCCCN1c2c(F)cccc2N(c2ccc(F)cc2F)S1(O)O.Cl
InChIInChI=1S/C16H18F3N3O2S.ClH/c1-20-8-3-9-21-16-12(18)4-2-5-15(16)22(25(21,23)24)14-7-6-11(17)10-13(14)19;/h2,4-7,10,20,23-24H,3,8-9H2,1H3;1H
InChIKeyKLQCCKBDRIKGKU-UHFFFAOYSA-N
MW409.86 g/mol
LogP4.67
Rot. Bonds5

About 3-[1-(2,4-difluorophenyl)-4-fluoro-2,2-dihydroxy-2λ4,1,3-benzothiadiazol-3-yl]-N-methylpropan-1-amine;hydrochloride

3-[1-(2,4-difluorophenyl)-4-fluoro-2,2-dihydroxy-2λ4,1,3-benzothiadiazol-3-yl]-N-methylpropan-1-amine;hydrochloride (PubChem CID 69251215) has the molecular formula C16H19ClF3N3O2S and a molecular weight of 409.86 g/mol. Its IUPAC name is 3-[1-(2,4-difluorophenyl)-4-fluoro-2,2-dihydroxy-2λ4,1,3-benzothiadiazol-3-yl]-N-methylpropan-1-amine;hydrochloride.

Molecular Properties

Compound Name3-[1-(2,4-difluorophenyl)-4-fluoro-2,2-dihydroxy-2λ4,1,3-benzothiadiazol-3-yl]-N-methylpropan-1-amine;hydrochloride
PubChem CID69251215
Molecular FormulaC16H19ClF3N3O2S
Molecular Weight409.86 g/mol
Exact Mass409.08
IUPAC Name3-[1-(2,4-difluorophenyl)-4-fluoro-2,2-dihydroxy-2λ4,1,3-benzothiadiazol-3-yl]-N-methylpropan-1-amine;hydrochloride
SMILESCNCCCN1c2c(F)cccc2N(c2ccc(F)cc2F)S1(O)O.Cl
InChIInChI=1S/C16H18F3N3O2S.ClH/c1-20-8-3-9-21-16-12(18)4-2-5-15(16)22(25(21,23)24)14-7-6-11(17)10-13(14)19;/h2,4-7,10,20,23-24H,3,8-9H2,1H3;1H
InChIKeyKLQCCKBDRIKGKU-UHFFFAOYSA-N
XLogP4.67
TPSA58.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.86
LogP ≤ 54.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(2,4-difluorophenyl)-4-fluoro-2,2-dihydroxy-2λ4,1,3-benzothiadiazol-3-yl]-N-methylpropan-1-amine;hydrochloride?
The IUPAC name of 3-[1-(2,4-difluorophenyl)-4-fluoro-2,2-dihydroxy-2λ4,1,3-benzothiadiazol-3-yl]-N-methylpropan-1-amine;hydrochloride (CID 69251215) is 3-[1-(2,4-difluorophenyl)-4-fluoro-2,2-dihydroxy-2λ4,1,3-benzothiadiazol-3-yl]-N-methylpropan-1-amine;hydrochloride.
What is the SMILES notation for 3-[1-(2,4-difluorophenyl)-4-fluoro-2,2-dihydroxy-2λ4,1,3-benzothiadiazol-3-yl]-N-methylpropan-1-amine;hydrochloride?
The canonical SMILES for 3-[1-(2,4-difluorophenyl)-4-fluoro-2,2-dihydroxy-2λ4,1,3-benzothiadiazol-3-yl]-N-methylpropan-1-amine;hydrochloride is CNCCCN1c2c(F)cccc2N(c2ccc(F)cc2F)S1(O)O.Cl.
What is the InChIKey of 3-[1-(2,4-difluorophenyl)-4-fluoro-2,2-dihydroxy-2λ4,1,3-benzothiadiazol-3-yl]-N-methylpropan-1-amine;hydrochloride?
The InChIKey is KLQCCKBDRIKGKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F3N3O2S.ClH/c1-20-8-3-9-21-16-12(18)4-2-5-15(16)22(25(21,23)24)14-7-6-11(17)10-13(14)19;/h2,4-7,10,20,23-24H,3,8-9H2,1H3;1H.
What are the key properties of 3-[1-(2,4-difluorophenyl)-4-fluoro-2,2-dihydroxy-2λ4,1,3-benzothiadiazol-3-yl]-N-methylpropan-1-amine;hydrochloride?
3-[1-(2,4-difluorophenyl)-4-fluoro-2,2-dihydroxy-2λ4,1,3-benzothiadiazol-3-yl]-N-methylpropan-1-amine;hydrochloride has a molecular weight of 409.86 g/mol, XLogP of 4.67, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2,4-difluorophenyl)-4-fluoro-2,2-dihydroxy-2λ4,1,3-benzothiadiazol-3-yl]-N-methylpropan-1-amine;hydrochloride is sourced from PubChem (CID 69251215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).